N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 645073
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H20FN5O2/c1-25(10-18-15-6-3-7-16(15)22-24-18)19(26)17-9-13(21-23-17)11-27-14-5-2-4-12(20)8-14/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: BPSTZSOPJJHZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.08096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4725618
• LogD (pH = 7.4): 2.471802
• Log P: 2.4726856
• Molar Refractivity: 100.1054 cm^3
• Polarizability: 36.539047 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.75
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6